Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 244, Issue -, Pages 277-294Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2019.07.003
Keywords
Correlated electron system; First principles; Dynamical mean-field theory; Electronic structure
Funding
- U.S Department of Energy, Office of Science, Basic Energy Sciences, Computational Materials Science Program
- U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
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ComDMFT is a massively parallel computational package to study the electronic structure of correlated electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quasiparticle self-consistent GW (LQSGW) and dynamical mean field theory (DMFT). The non-local part of the electronic self-energy is treated within ab initio LQSGW and the local strong correlation is treated within DMFT. In addition to ab initio LQSGW+DMFT, charge self-consistent LDA+DMFT methodology is also implemented, enabling multiple methods in one open-source platform for the electronic structure of CES. This package can be extended for future developments to implement other methodologies to treat CES. (C) 2019 Elsevier B.V. All rights reserved.
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